GENERAL INFO

Title: 000239980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -890.338365264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1760 -2.4246 0.6563 5.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1015 -111.7541 -120.4687 -9.2194 0.2566 -1.4895

JOB |

Energies

Energy Value Units
SCF Done: -890.338375084 Eh
Zero-point correction 0.213200 Eh
Thermal correction to Energy 0.232149 Eh
Thermal correction to Enthalpy 0.233093 Eh
Thermal correction to Gibbs Free Energy 0.163669 Eh
Sum of electronic and zero-point Energies -890.125175 Eh
Sum of electronic and thermal Energies -890.106226 Eh
Sum of electronic and thermal Enthalpies -890.105282 Eh
Sum of electronic and thermal Free Energies -890.174706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3273 2.1431 0.3591 5.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7762 -108.7488 -120.2160 -6.1883 -2.2800 2.5876

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